Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.06 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.10 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom.